2,3,5,6-Tetrafluorobenzonitrile

HCID 297546CAS 5216-17-1

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Basic information

Standard SMILES: N#Cc1c(F)c(F)cc(F)c1F
InChIKey: IOQMWOBRUDNEOA-UHFFFAOYSA-N
Molecular formula: C7HF4N
Average molar mass: 175.08 g/mol
Monoisotopic mass: 175.00451191

Names & identifiers

Preferred name: 2,3,5,6-Tetrafluorobenzonitrile
IUPAC: 2,3,5,6-tetrafluorobenzonitrile
English name: 2,3,5,6-Tetrafluorobenzonitrile
Molecular formula: C7HF4N
Molecular weight: 175.08

Names & synonyms

2,3,5,6-TetrafluorobenzonitrileDTXSID50304989RefChem:441791DTXCID40256120620-903-95216-17-1MFCD000122862,3,5,6-tetrafluorobenzenecarbonitrileNSC168722SCHEMBL149649SCHEMBL809118IOQMWOBRUDNEOA-UHFFFAOYSA-N

Show more names

4H-PerfluorobenzonitrileBenzonitrile, 2,3,5,6-tetrafluoro-2,3,5,6-Tetrafluorobenzonitrile,98%2,3,5,6-tetrafluorobenzenemethylnitrile2,3,5,6-Tetrafluorobenzonitrile - [T71770]

2,3,5,6-tetrafluoro-benzonitrileSBB088995AKOS005257979NSC-168722PS-10130SY0493912,3,5,6-Tetrafluorobenzonitrile_x000D_DB-052080

Database identifiers

CAS: 5216-17-1
PubChem CID: 297546
DTXSID: DTXSID50304989
EC Number: 620-903-9
Nikkaji: J1.320.256G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 33 · 33-36 °C(lit.)
Boiling point: 88 · 88-90 °C45 mm Hg(lit.)
Density: 1.5029 · 1.5029 (estimate)
Flash point: 158 °F · 158 °F
storage temp.: 2 · 2-8°C
form: powder to lump
color: White to Light yellow to Light orange
BRN: 2331017 · 2331017
CAS DataBase Reference: 5216 · 5216-17-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.